Chemical Data Collections最新文献

{"title":"Hexavalent chromium removal by electrocoagulation using iron scrap electrodes: Optimization and kinetic modeling","authors":"Gabriel André Tochetto ,&nbsp;Vilson Conrado da Luz ,&nbsp;Adriana Dervanoski ,&nbsp;Gean Delise Leal Pasquali","doi":"10.1016/j.cdc.2024.101138","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101138","url":null,"abstract":"<div><p>Electrocoagulation is an advanced process that ensures efficiency in treating effluents containing heavy metals. The cost minimization through the reuse of scrap metal as electrodes gains prominence due to its high efficiency. This study aimed to evaluate and establish an optimized system for Cr(VI) electrocoagulation using scrap iron electrodes. The optimized system was derived through a series of experimental designs such as Plackett–Burman and Central Composite Rotatable Design, considering variables such as pH, Cr(VI) concentration, system temperature, agitation, applied electrical current, and reaction time. The results demonstrated that an efficient and optimized system for Cr(VI) removal through electrocoagulation using scrap iron electrodes, achieved for a 1 L volume, involves the use of: a current of 0.7 A, pH 1.5, 0.75 mg L⁻¹ of NaCl, and a time range of 30–45 min for concentrations ranging from 80 to 150 mg L⁻¹.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101138"},"PeriodicalIF":2.218,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140807082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green synthesis, characterization and optimization of silver nanoparticles from Carica papaya using Box Behnken design and its activity against dental caries causing Streptococcus sp","authors":"T. Subha ,&nbsp;M. Srilatha ,&nbsp;P. Naveen ,&nbsp;R. Thirumalaisamy","doi":"10.1016/j.cdc.2024.101139","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101139","url":null,"abstract":"<div><p>In current scenario, Oral diseases are the most prevalent and challenging diseases globally and it causes serious health and economic burdens for those who are affected. <em>Carica papaya</em> is used to treat oral diseases in Ayurvedic medicines from very long time. In current study aqueous leaf extract of <em>C. papaya</em> utilize to green synthesize silver nanoparticles for oral pathogen treatment. Green synthesized silver nanoparticles from <em>C. papaya</em> characterized using UV–Visible, FTIR, XRD and SEM analysis. Green synthesis of silver nanoparticles from <em>C. papaya</em> optimized by utilizing Box–Behnken based response surface methodology software. Characterization of green synthesized silver nanoparticles from <em>C. papaya</em> reveals that has maximal absorbance at 510 nm shown strong vibrational band at 3490 cm⁻¹ in IR analysis indicate silver nanoparticle formation. SEM analysis reveals 30–55 nm sized spherical shaped nanoparticles which was further affirmed by XRD analysis. Further green synthesized silver nanoparticles synthesized from <em>C. papaya</em> leaf extract shown anti-microbial activity against dental caries causing microorganism with zone of inhibition values 10, 14, 15 mm diameter respectively against <em>S. mutans</em> (ATCC25175)<em>, S. gordonii</em> (ATCC10558)<em>, S. anginosus</em> (ATCC33397) dental caries pathogen at 10 µg nanoparticle concentration. The functional groups of bioactive compounds from <em>C. papaya</em> responsible for effective reduction of silver ions and its inhibitory activity against tooth decay causing bacteria were assayed in this current research study. The current study proven that the green synthesized silver nanoparticles from <em>C. papaya</em> leaf extract possess significant applications in dental applications and we recommend this silver nanoparticle found suitable applications in biomaterial applications in dental industry.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101139"},"PeriodicalIF":2.218,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140905849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectral characteristics and molecular structure of N-(2,2,2-trichloro-1-(hydrazinecarbothioamido)ethyl)carboxamides","authors":"Valeriia V. Pavlova,&nbsp;Pavlo V. Zadorozhnii,&nbsp;Vadym V. Kiselev,&nbsp;Aleksandr V. Kharchenko","doi":"10.1016/j.cdc.2024.101137","DOIUrl":"10.1016/j.cdc.2024.101137","url":null,"abstract":"<div><p>Thiosemicarbazide derivatives are widely used as substrates for organic synthesis, and as analytical reagents and have a wide range of biological activities. In this work, we report synthesizing a series of new thiosemicarbazide derivatives functionalized with an <em>N</em>-(2,2,2-trichloroethyl)carboxamide group at the thioamide nitrogen atom. These compounds were obtained by adding hydrazine hydrate to <em>N</em>-(2,2,2-trichloro-1-isothiocyanatoethyl)carboxamides. Optimization of reaction conditions was carried out under the control of LC-MS analysis. The highest yields were observed at room temperature using MTBE as a solvent. The yield of target products under these conditions was 68–94 %. The structure of the obtained compounds was confirmed by ¹H, ¹³C NMR, and IR spectroscopy data, as well as the selective X-ray diffraction analysis carried out for 3-methyl-<em>N</em>-(2,2,2-trichloro-1-(hydrazinecarbothioamido)ethyl)butanamide.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101137"},"PeriodicalIF":2.218,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140787314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication and investigating of a nano-structured electrochemical sensor to measure the amount of atrazine pollution poison in water and wastewater","authors":"Ghufran Lutfi Ismaeel ,&nbsp;Shaymaa Abed Hussein ,&nbsp;Gulrux Daminova ,&nbsp;Jameel Mohammed Ameen Sulaiman ,&nbsp;Mohaned Mohammed Hani ,&nbsp;Eftikhaar Hasan Kadhum ,&nbsp;Shahad Abdulhadi Khuder ,&nbsp;Safaa Mustafa Hameed ,&nbsp;Ahmed Read Al-Tameemi ,&nbsp;Zaid H. Mahmoud ,&nbsp;Ehsan Kianfar","doi":"10.1016/j.cdc.2024.101135","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101135","url":null,"abstract":"<div><p>In this article, a layer of nickel and cobalt salt is placed on the surface of a pure gold electrode, and in this way, the electrode is modified and finally a modified gold sensor is made, which is used to measure atrazine is used to remove the pollution poison in water and wastewater. This modified electrode is made at room temperature, which can be used at optimal pH = 9 stabilized by Britton-Robinson buffer and other chemical and device parameters. In this experiment, cyclic voltammetry techniques were used to study and investigate electrochemical reactions and SEM to study the structured of the electrode. The structured of this sensor is completely new and presented for the first time, and it is able to respond to very small amounts of these substances in the samples containing it. This electrode shows a linear behavior in the concentration of 100 nanomolar of atrazine poison. The detection limit of this electrode is 0.009 nM for atrazine. High signal to noise, wide linear range of response, high sensitivity and appropriate selectivity of this sensor will be its unique advantages.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101135"},"PeriodicalIF":2.218,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140543803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Measurement & correlation of isobaric vapor-liquid equilibrium (VLE) data of methyl tert‑butyl ether (MTBE) + acetic acid (AA) system","authors":"Priyank Khirsariya ,&nbsp;Vyomesh M. Parsana ,&nbsp;Kedar Joshi","doi":"10.1016/j.cdc.2024.101134","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101134","url":null,"abstract":"<div><p>Acetic acid (AA) is extensively used as a commodity chemical in industrial processes and its separation from aqueous solutions is a critical aspect of industrial processes. Methyl tert‑butyl ether (MTBE) is one of the most promising solvents for separating pure acetic acid from its aqueous solution via extraction. To recover MTBE solvent form extract phase, VLE data is required. An isobaric VLE study of MTBE + AA using an ebulliometer in the range of 60–90 kPa is reported in this article. Excess Gibbs energy models such as Wilson, NRTL, and UNIQUAC were used to correlate VLE data. The calculated BIPs were found suitable for presenting the VLE data in all pressure range and no azeotrope formation was observed. Average absolute deviation in temperature for Wilson, NRTL, and UNIQUAC models was reported. Redlich and Kister's area test and Wisniak's L–W test were used to check the thermodynamic consistency of the experimental data.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101134"},"PeriodicalIF":2.218,"publicationDate":"2024-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140332675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, in vitro α-amylase activity and molecular docking study of benzoxazole derivatives","authors":"Hayat Ullah ,&nbsp;Fazal Rahim ,&nbsp;Imad Uddin ,&nbsp;Misbah Ullah Khan ,&nbsp;Fahad Khan ,&nbsp;Amjad Hussain ,&nbsp;Rafaqat Hussain ,&nbsp;Shoaib Khan","doi":"10.1016/j.cdc.2024.101133","DOIUrl":"10.1016/j.cdc.2024.101133","url":null,"abstract":"<div><p>In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC₅₀ value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC₅₀ = 1.70 ± 0.10 <em>µ</em>M). Derivative 9 (IC₅₀ = 0.80 ± 0.09 <em>µ</em>M) was the most potent while derivative 10 (IC₅₀ = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101133"},"PeriodicalIF":2.218,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140271268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cholinesterase inhibitors for the treatment of Alzheimer's disease: Synthesis, biological analysis and molecular docking study of sulphur containing heterocyclic analogues","authors":"Hayat Ullah ,&nbsp;Fazal Rahim ,&nbsp;Imad Uddin ,&nbsp;Muhammad Taha ,&nbsp;Misbah Ullah Khan ,&nbsp;Fahad Khan ,&nbsp;Shoaib Khan ,&nbsp;Rafaqat Hussain ,&nbsp;Amjad Hussain ,&nbsp;Naveed Iqbal ,&nbsp;Farzana Gul","doi":"10.1016/j.cdc.2024.101132","DOIUrl":"10.1016/j.cdc.2024.101132","url":null,"abstract":"<div><p>In synthetic medicinal chemistry thiophene and their analogues play a vital role due to the wide range of pharmacological properties. In current studies, we have synthesized a new class of thiophene-bearing sulfonamide analogues (<strong>1–11</strong>) as cholinesterase inhibitors. These newly synthesized upon esterification, hydrazide formation and finally through sulfonamide mode of synthesis and were characterized through ¹H, ¹³C NMR and HREI-MS spectroscopic techniques. Synthesized analogues showed an excellent to moderate cholinesterase inhibitory potential. Analogues <strong>10, 7, 9</strong> and <strong>11</strong> showed an excellent potency against cholinesterase inhibition as compared to standard Donepezil. The binding interactions of the most potent analogues were confirmed through molecular docking studies. All Compounds were verified for cytotoxicity against 3T3 mouse fibroblast cell line and detected non-toxic.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101132"},"PeriodicalIF":2.218,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140151706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An effect of Datura metel leaves extract on photocatalytic and antimicrobial activity of MgO nanoparticles synthesized via a biogenic method","authors":"Prathap A․ ,&nbsp;H.S. Bhojya Naik ,&nbsp;R. Viswanath ,&nbsp;Vishnu G․ ,&nbsp;Adarshgowda N․ ,&nbsp;Kotresh K․R․","doi":"10.1016/j.cdc.2024.101131","DOIUrl":"10.1016/j.cdc.2024.101131","url":null,"abstract":"<div><p>We compared bare magnesium oxide NPs synthesized by chemical co-precipitation (Bare MgO) with the biogenic synthesis of magnesium oxide NPs (g-MgO) that were fabricated using variant concentrations of <em>datura metel</em> leaf extract (i.e., 10 ml and 20 ml). PXRD, FT-IR, UV–visible spectroscopy, PL, and SEM were performed to investigate the nanoparticles synthesized from <em>Datura metel</em> leaf extraction (DLE). It is evident from the PXRD analysis that these nanoparticles have a diffraction pattern corresponding to cubic MgO and hexagonal Mg(OH)₂ crystals with crystal sizes of 8.44, 7.93, and 7.85 nm which, decreased with an increase in <em>Datura</em> leaf extraction concentration. Vibrational stretching modes between 450 and 570 cm⁻¹ for cubic MgO and hexagonal sites were established by FT-IR, and the band gap estimated by UV–visible spectroscopy was found to be 3.87, 4.02, and 4.21 eV with the rise in DLE concentration, highest luminescence intensity was found at 463, 468 and 473 nm. SEM reviles agglomerated images with nanoflakes structure. The rhodamine B dye was degraded by a percentage of 71.05, 74.35, and 79.67 %, under visible light using these nanoparticles. Additionally, well-diffusion testing was performed against gram-positive and gram-negative bacterial strains (<em>Staphylococcus aureus</em> and <em>Klebsiella pneumonia</em>). These relative results indicated that the naturally synthesized NPs show better results than the reported articles.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101131"},"PeriodicalIF":2.218,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140156321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating lipophilicity of boron dipyrromethenes using experimental and computational approaches","authors":"Matvey S. Horetski ,&nbsp;Yuliya A. Chylik ,&nbsp;Vladimir M. Shkumatov","doi":"10.1016/j.cdc.2024.101129","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101129","url":null,"abstract":"<div><p>BODIPY fluorescent dyes is a versatile class of molecules with a wide spectrum of applications, particularly in biological imaging and sensing. For these applications, lipophilicity is a critical factor that influences the compound's solubility, biodistribution, and biological interactions. This study investigated the synthesis and lipophilicity characterization of a series of BODIPY fluorescent dyes. The lipophilicity of the compounds was determined by high-performance liquid chromatography and compared to the predictions of theoretical methods. The results demonstrated the effectiveness of some fragment-based methods in BODIPY's lipophilicity calculation. The role of hydrophobic surface area in molecular lipophilicity was also investigated. The findings of this study provide insights into the structure-property relationships of BODIPY dyes and can be used to design derivatives with desired lipophilicity for specific applications.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101129"},"PeriodicalIF":2.218,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140141550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis and biological evaluation of chalcone incorporated of Pyrimidine-Pyrazine-Oxazoles as anticancer agents","authors":"G. Sabita ,&nbsp;R. Savitha ,&nbsp;K. Divya ,&nbsp;E. Shivakumar ,&nbsp;K. Bhaskar","doi":"10.1016/j.cdc.2024.101128","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101128","url":null,"abstract":"<div><p>A new series of chalcone incorporated pyrimidine-pyrazine-oxazole (<strong>9a-j</strong>) compounds and their structures were confirmed by ¹HNMR, ¹³CNMR and mass spectral data. All compounds assessed for their preliminary anticancer applications towards four human cancer cell lines like SiHa (human cervix cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and Colo-205 (human colon cancer) by using of the MTT assay used the well-known chemotherapeutic agent etoposide as a positive control. According to the obtained data, most of the tested compounds displayed stronger activity compared with etoposides. Among the five compounds <strong>9a, 9b, 9c, 9d</strong> and <strong>9e</strong> possessed the most promising activities in all cell lines. Predominantly, two compounds <strong>9a</strong> and <strong>9b</strong> showed the highest anticancer activity.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101128"},"PeriodicalIF":2.218,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140309575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}